Chlorine in PDB 6fmp: KEAP1 - Peptide Complex

The structure of KEAP1 - Peptide Complex, PDB code: 6fmp was solved by S.K.Talapatra, F.Kozielski, G.Wells, N.D.Georgakopoulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.92 / 2.92
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.409, 76.259, 208.284, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 23.5

The structure of KEAP1 - Peptide Complex also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the KEAP1 - Peptide Complex (pdb code 6fmp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the KEAP1 - Peptide Complex, PDB code: 6fmp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the KEAP1 - Peptide Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of KEAP1 - Peptide Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:70.1 occ:1.00 NH2 B:ARG380 3.1 57.1 1.0 ND2 B:ASN414 3.8 45.1 1.0 CZ B:ARG380 3.8 56.1 1.0 OG1 C:THR5 3.9 65.5 1.0 CG2 C:THR5 4.0 56.6 1.0 OE2 C:GLU7 4.2 59.2 1.0 NH1 B:ARG380 4.3 54.9 1.0 CD C:GLU7 4.3 63.8 1.0 CD B:ARG415 4.4 53.4 1.0 CH3 C:ACY1 4.5 64.8 1.0 NE B:ARG380 4.5 54.4 1.0 CG B:ARG415 4.5 49.3 1.0 CB C:THR5 4.6 65.8 1.0 NE B:ARG415 4.6 58.3 1.0 OE1 C:GLU7 4.7 65.7 1.0 CB C:GLU7 4.7 69.8 1.0 CG C:GLU7 4.7 62.5 1.0 CG B:ASN414 4.9 45.2 1.0 O C:HOH201 5.0 52.1 1.0 C C:ACY1 5.0 71.8 1.0

Chlorine binding site 2 out of 2 in the KEAP1 - Peptide Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of KEAP1 - Peptide Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl702 b:72.5 occ:1.00 ND1 B:HIS432 3.1 52.4 1.0 CE1 B:HIS437 3.5 54.4 1.0 CG1 B:VAL411 3.7 41.2 1.0 CB B:VAL411 3.9 48.3 1.0 CE1 B:HIS432 4.0 54.0 1.0 CG1 B:ILE435 4.1 47.7 1.0 CG B:HIS432 4.1 52.0 1.0 CB B:HIS432 4.3 49.8 1.0 NE2 B:HIS437 4.4 49.6 1.0 ND1 B:HIS437 4.5 54.5 1.0 CB B:ILE435 4.6 55.8 1.0 CG2 B:ILE435 4.7 55.1 1.0 O B:HOH832 4.7 38.5 1.0 CG2 B:VAL411 4.8 46.1 1.0 CD1 B:ILE435 4.8 47.0 1.0 CD B:PRO412 5.0 47.4 1.0

N.D.Georgakopoulos, S.K.Talapatra, J.Gatliff, F.Kozielski, G.Wells. Modified Peptide Inhibitors of the KEAP1-NRF2 Protein-Protein Interaction Incorporating Unnatural Amino Acids. Chembiochem V. 19 1810 2018.
ISSN: ESSN 1439-7633
PubMed: 29927029
DOI: 10.1002/CBIC.201800170